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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Garay Ruiz, Diego | - |
| dc.date.accessioned | 2024-10-15T12:24:19Z | - |
| dc.date.available | 2024-10-22T12:55:05Z | - |
| dc.date.created | 2024-10-15T14:24:17.0735+02:00 | - |
| dc.date.issued | 2024-10-15T14:24:17.0735+02:00 | - |
| dc.identifier.uri | https://iochem-bd.iciq.es/browse/handle/100/95292 | - |
| dc.description | Geometry optimization of Mo84O188S48(AcO)24 ZORA/BP86/TZP | - |
| dc.publisher | Institute of Chemical Research of Catalonia | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-1-353 | - |
| dc.rights | CC BY 4.0 (c) Institute of Chemical Research of Catalonia, 2024 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Keplerate | - |
| dc.subject | Electronic structure | - |
| dc.subject | Inverse Keplerate | - |
| dc.subject | Polyoxometalates | - |
| dc.title | mo84_0h | - |
| dc.type | dataset | - |
| dc.date.updated | 2024-10-15T12:24:19Z | - |
| cml.program.name | AMS | en |
| cml.program.version | 2021.101 | en |
| cml.program.other | r94406 | en |
| cml.method | BP86 | en |
| cml.multiplicity | 1 | en |
| cml.spintype | Restricted | en |
| cml.charge | -40 | en |
| cml.energy.value | -3863.527419 | en |
| cml.energy.units | eV | en |
| cml.formula.generic | C48H96Mo84O248S48 | en |
| cml.calculationtype | Geometry optimization | en |
| cml.hassolvent | true | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | Cubic_Keplerate - DOI: 10.19061/iochem-bd-1-353 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.iciq.es/browse/handle/100/95292
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